2UZW
 
 | | PKA structures of indazole-pyridine series of AKT inhibitors | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Zhu, G.D, Gandhi, V.B, Gong, J, Thomas, S, Woods, K.W, Song, X, Li, T, Diebold, R.B, Luo, Y, Liu, X, Guan, R, Klinghofer, V, Johnson, E.F, Bouska, J, Olson, A, Marsh, K.C, Stoll, V.S, Mamo, M, Polakowski, J, Campbell, T.J, Penning, T.D, Li, Q, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2007-05-01 | | Release date: | 2007-06-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.
J.Med.Chem., 50, 2007
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6X83
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6X82
 | | Crystal Structure of TNFalpha with isoquinoline compound 4 | | Descriptor: | 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline, Tumor necrosis factor | | Authors: | Longenecker, K.L, Stoll, V.S. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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6X86
 | | Crystal Structure of TNFalpha with indolinone compound 11 | | Descriptor: | 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile, Tumor necrosis factor | | Authors: | Longenecker, K.L, Stoll, V.S. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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6X81
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6X85
 | | Crystal Structure of TNFalpha with indolinone compound 9 | | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one, Tumor necrosis factor | | Authors: | Longenecker, K.L, Stoll, V.S. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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1YT9
 | | HIV Protease with oximinoarylsulfonamide bound | | Descriptor: | (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3 -((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE, Pol polyprotein | | Authors: | Yeung, C.M, Klein, L.L, Flentge, C.A, Randolph, J.T, Zhao, C, Sun, M, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | | Deposit date: | 2005-02-10 | | Release date: | 2005-04-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Oximinoarylsulfonamides as potent HIV protease inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
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1X81
 | | Farnesyl transferase structure of Jansen compound | | Descriptor: | 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE, Protein farnesyltransferase beta subunit, Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit, ... | | Authors: | Li, Q, Claiborne, A, Li, T, Hasvold, L, Stoll, V.S, Muchmore, S, Jakob, C.G, Gu, W, Cohen, J, Hutchins, C, Frost, D, Rosenberg, S.H, Sham, H.L. | | Deposit date: | 2004-08-16 | | Release date: | 2004-12-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Design, synthesis, and activity of 4-quinolone and pyridone compounds as nonthiol-containing farnesyltransferase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
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8SL1
 | | Cryo-EM structure of PAPP-A2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Judge, R.A, Stoll, V.S, Eaton, D, Hao, Q, Bratkowski, M.A. | | Deposit date: | 2023-04-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Cryo-EM structure of human PAPP-A2 and mechanism of substrate recognition.
Commun Chem, 6, 2023
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2F7Z
 | | Protein Kinase A bound to (R)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine | | Descriptor: | (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE, PKI, inhibitory peptide, ... | | Authors: | Li, Q, Woods, K.W, Thomas, S, Zhu, G.D, Packard, G, Fisher, J, Li, T, Gong, J, Dinges, J, Song, X, Abrams, J, Luo, Y, Johnson, E.F, Shi, Y, Liu, X, Klinghofer, V, Des Jong, R, Oltersdorf, T, Stoll, V.S, Jakob, C.G, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2005-12-01 | | Release date: | 2006-06-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationship of 3,4'-bispyridinylethylenes: discovery of a potent 3-isoquinolinylpyridine inhibitor of protein kinase B (PKB/Akt) for the treatment of cancer.
Bioorg.Med.Chem.Lett., 16, 2006
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2JIX
 | | Crystal structure of ABT-007 FAB fragment with the soluble domain of EPO receptor | | Descriptor: | ABT-007 FAB FRAGMENT, ERYTHROPOIETIN RECEPTOR | | Authors: | Liu, Z, Stoll, V.S, DeVries, P, Jakob, C.G, Xie, N, Simmer, R.L, Lacy, S.E, Egan, D.A, Harlan, J.E, Lesniewski, R.R, Reilly, E.B. | | Deposit date: | 2007-07-02 | | Release date: | 2007-07-10 | | Last modified: | 2020-03-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A Potent Erythropoietin-Mimicking Human Antibody Interacts Through a Novel Binding Site.
Blood, 110, 2007
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1T7K
 | | Crystal Structure of HIV Protease complexed with Arylsulfonamide azacyclic urea | | Descriptor: | 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE, Pol polyprotein [Contains: Protease (Retropepsin)] | | Authors: | Huang, P.P, Randolph, J.T, Klein, L.L, Vasavanonda, S, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | | Deposit date: | 2004-05-10 | | Release date: | 2004-10-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and Antiviral Activity of P1' Arylsulfonamide Azacyclic Urea HIV Protease Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
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1RRW
 | | DHNA complexed with 9-methylguanine | | Descriptor: | 9-METHYLGUANINE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RS2
 | | DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RGQ
 | | M9A HCV Protease complex with pentapeptide keto-amide inhibitor | | Descriptor: | N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE, NS3 Protease, NS4A peptide, ... | | Authors: | Liu, Y, Stoll, V.S, Richardson, P.L, Saldivar, A, Klaus, J.L, Molla, A, Kohlbrenner, W, Kati, W.M. | | Deposit date: | 2003-11-12 | | Release date: | 2004-10-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Hepatitis C NS3 protease inhibition by peptidyl-alpha-ketoamide inhibitors: kinetic mechanism and structure.
Arch.Biochem.Biophys., 421, 2004
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1RSD
 | | DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide | | Descriptor: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RSI
 | | DHNA complex with 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine | | Descriptor: | 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1U68
 | | DHNA 7,8 DIHYDRONEOPTERIN COMPLEX | | Descriptor: | 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2004-07-29 | | Release date: | 2004-10-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization.
J.MED.CHEM., 47, 2004
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1RRY
 | | DHNA complexed with 2-amino-4-hydroxy-5-carboxyethylpyrimidine | | Descriptor: | 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RRI
 | | DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid | | Descriptor: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-08 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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1RS4
 | | DHNA, 7,8-Dihydroneopterin Aldolase complexed with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide | | Descriptor: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE, Dihydroneopterin aldolase | | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | Deposit date: | 2003-12-09 | | Release date: | 2004-03-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
J.Med.Chem., 47, 2004
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3GGX
 | | HIV Protease, pseudo-symmetric inhibitors | | Descriptor: | V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | | Authors: | Stoll, V.S. | | Deposit date: | 2009-03-02 | | Release date: | 2009-05-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects.
J.Med.Chem., 52, 2009
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3GGV
 | | HIV Protease, pseudo-symmetric inhibitors | | Descriptor: | V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | | Authors: | Stoll, V.S. | | Deposit date: | 2009-03-02 | | Release date: | 2009-05-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects.
J.Med.Chem., 52, 2009
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3GGA
 | | HIV Protease inhibitors with pseudo-symmetric cores | | Descriptor: | V-1 protease, methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate | | Authors: | Stoll, V.S. | | Deposit date: | 2009-02-27 | | Release date: | 2009-05-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus
protease inhibitors (A-792611 and A-790742) with potential for convenient
dosing and reduced side effects.
J.Med.Chem., 52, 2009
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7KMF
 | | Sugar phosphate activation of the stress sensor eIF2B | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, ... | | Authors: | Nocek, B, Hao, Q, Wong, Y, Stoll, V, Sidrauski, C. | | Deposit date: | 2020-11-02 | | Release date: | 2021-07-14 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Sugar phosphate activation of the stress sensor eIF2B.
Nat Commun, 12, 2021
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